# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150521a___________________
_database_code_depnum_ccdc_archive 'CCDC 1502083'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H14 N2 O2'
_chemical_formula_moiety         'C15 H14 N2 O2'
_chemical_formula_weight         254.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.22(8)
_cell_length_b                   27.88(10)
_cell_length_c                   9.39(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2674(39)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23
_cell_measurement_theta_min      10.92
_cell_measurement_theta_max      12.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072.00
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω
_diffrn_reflns_number            3073
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        -1.843

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3073
_reflns_number_gt                967
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1930
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3073
_refine_ls_number_parameters     176
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0791(3) 0.16013(11) 0.2912(3) 0.0670(9) Uani 1.0 8 d . . .
O2 O 1.2076(3) 0.00695(10) -0.2618(3) 0.0642(9) Uani 1.0 8 d . . .
N1 N 1.0321(4) 0.07235(11) 0.0912(3) 0.0475(8) Uani 1.0 8 d . . .
N2 N 1.1812(4) 0.02719(12) -0.0288(3) 0.0475(9) Uani 1.0 8 d . . .
C1 C 1.0768(4) 0.05980(13) -0.0378(4) 0.0462(10) Uani 1.0 8 d . . .
C2 C 1.0270(5) 0.07803(15) -0.1642(4) 0.0622(13) Uani 1.0 8 d . . .
C3 C 0.9275(6) 0.11049(17) -0.1541(5) 0.0762(15) Uani 1.0 8 d . . .
C4 C 0.8790(5) 0.12476(17) -0.0229(5) 0.0716(15) Uani 1.0 8 d . . .
C5 C 0.9336(5) 0.10453(15) 0.0966(4) 0.0533(11) Uani 1.0 8 d . . .
C6 C 0.8835(4) 0.11691(14) 0.2430(5) 0.0561(12) Uani 1.0 8 d . . .
C7 C 0.9680(4) 0.15142(13) 0.3257(4) 0.0456(10) Uani 1.0 8 d . . .
C8 C 0.9091(4) 0.17633(13) 0.4524(4) 0.0418(9) Uani 1.0 8 d . . .
C9 C 0.7802(4) 0.17042(14) 0.4941(4) 0.0522(11) Uani 1.0 8 d . . .
C10 C 0.7303(5) 0.19633(17) 0.6081(5) 0.0657(13) Uani 1.0 8 d . . .
C11 C 0.8095(5) 0.22738(17) 0.6824(5) 0.0738(14) Uani 1.0 8 d . . .
C12 C 0.9382(5) 0.23328(17) 0.6430(5) 0.0732(14) Uani 1.0 8 d . . .
C13 C 0.9871(5) 0.20774(14) 0.5290(5) 0.0618(12) Uani 1.0 8 d . . .
C14 C 1.2410(4) 0.00300(15) -0.1369(4) 0.0486(10) Uani 1.0 8 d . . .
C15 C 1.3524(5) -0.02862(15) -0.0932(5) 0.0597(12) Uani 1.0 8 d . . .
H2 H 1.0601 0.0685 -0.2521 0.0746 Uiso 1.0 8 calc R . .
H2B H 1.2033 0.0176 0.0702 0.0810 Uiso 1.0 8 calc R . .
H3 H 0.8915 0.1233 -0.2368 0.0914 Uiso 1.0 8 calc R . .
H4 H 0.8119 0.1472 -0.0160 0.0859 Uiso 1.0 8 calc R . .
H6A H 0.8751 0.0875 0.2975 0.0673 Uiso 1.0 8 calc R . .
H6B H 0.7967 0.1307 0.2336 0.0673 Uiso 1.0 8 calc R . .
H9 H 0.7267 0.1490 0.4455 0.0627 Uiso 1.0 8 calc R . .
H10 H 0.6431 0.1927 0.6342 0.0788 Uiso 1.0 8 calc R . .
H11 H 0.7761 0.2444 0.7594 0.0885 Uiso 1.0 8 calc R . .
H12 H 0.9919 0.2544 0.6928 0.0879 Uiso 1.0 8 calc R . .
H13 H 1.0743 0.2117 0.5030 0.0742 Uiso 1.0 8 calc R . .
H15A H 1.3241 -0.0614 -0.0927 0.0717 Uiso 1.0 8 calc R . .
H15B H 1.3812 -0.0198 0.0005 0.0717 Uiso 1.0 8 calc R . .
H15C H 1.4234 -0.0249 -0.1593 0.0717 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C7 1.206(10) yes . .
O2 C14 1.226(14) yes . .
N1 C1 1.340(14) yes . .
N1 C5 1.349(9) yes . .
N2 C1 1.404(9) yes . .
N2 C14 1.364(11) yes . .
C1 C2 1.388(13) yes . .
C2 C3 1.365(10) yes . .
C3 C4 1.386(14) yes . .
C4 C5 1.375(13) yes . .
C5 C6 1.507(16) yes . .
C6 C7 1.508(9) yes . .
C7 C8 1.503(13) yes . .
C8 C9 1.384(12) yes . .
C8 C13 1.385(8) yes . .
C9 C10 1.388(12) yes . .
C10 C11 1.375(9) yes . .
C11 C12 1.376(13) yes . .
C12 C13 1.379(12) yes . .
C14 C15 1.497(10) yes . .
N2 H2B 0.993 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C5 117.5(4) yes . . .
C1 N2 C14 128.0(5) yes . . .
N1 C1 N2 111.9(5) yes . . .
N1 C1 C2 123.5(7) yes . . .
N2 C1 C2 124.5(5) yes . . .
C1 C2 C3 117.2(5) yes . . .
C2 C3 C4 121.2(5) yes . . .
C3 C4 C5 117.6(8) yes . . .
N1 C5 C4 123.0(6) yes . . .
N1 C5 C6 116.1(4) yes . . .
C4 C5 C6 120.9(7) yes . . .
C5 C6 C7 114.9(6) yes . . .
O1 C7 C6 122.0(6) yes . . .
O1 C7 C8 119.8(4) yes . . .
C6 C7 C8 118.3(6) yes . . .
C7 C8 C9 123.3(4) yes . . .
C7 C8 C13 118.2(6) yes . . .
C9 C8 C13 118.4(6) yes . . .
C8 C9 C10 120.4(4) yes . . .
C9 C10 C11 120.2(6) yes . . .
C10 C11 C12 120.1(6) yes . . .
C11 C12 C13 119.6(5) yes . . .
C8 C13 C12 121.4(6) yes . . .
O2 C14 N2 122.9(7) yes . . .
O2 C14 C15 121.8(4) yes . . .
N2 C14 C15 115.3(6) yes . . .
C1 N2 H2B 113.750 no . . .
C14 N2 H2B 117.542 no . . .
C1 C2 H2 121.422 no . . .
C3 C2 H2 121.424 no . . .
C2 C3 H3 119.387 no . . .
C4 C3 H3 119.378 no . . .
C3 C4 H4 121.223 no . . .
C5 C4 H4 121.217 no . . .
C5 C6 H6A 108.536 no . . .
C5 C6 H6B 108.539 no . . .
C7 C6 H6A 108.540 no . . .
C7 C6 H6B 108.524 no . . .
H6A C6 H6B 107.541 no . . .
C8 C9 H9 119.824 no . . .
C10 C9 H9 119.823 no . . .
C9 C10 H10 119.914 no . . .
C11 C10 H10 119.914 no . . .
C10 C11 H11 119.956 no . . .
C12 C11 H11 119.962 no . . .
C11 C12 H12 120.211 no . . .
C13 C12 H12 120.228 no . . .
C8 C13 H13 119.309 no . . .
C12 C13 H13 119.304 no . . .
C14 C15 H15A 109.468 no . . .
C14 C15 H15B 109.467 no . . .
C14 C15 H15C 109.473 no . . .
H15A C15 H15B 109.476 no . . .
H15A C15 H15C 109.470 no . . .
H15B C15 H15C 109.473 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C5 C4 -0.4(6) no . . . .
C1 N1 C5 C6 178.5(3) no . . . .
C5 N1 C1 N2 178.4(3) no . . . .
C5 N1 C1 C2 -0.1(6) no . . . .
C1 N2 C14 O2 -0.7(7) no . . . .
C1 N2 C14 C15 178.6(4) no . . . .
C14 N2 C1 N1 172.4(4) no . . . .
C14 N2 C1 C2 -9.1(7) no . . . .
N1 C1 C2 C3 0.1(6) no . . . .
N2 C1 C2 C3 -178.2(4) no . . . .
C1 C2 C3 C4 0.4(7) no . . . .
C2 C3 C4 C5 -0.9(7) no . . . .
C3 C4 C5 N1 0.9(7) no . . . .
C3 C4 C5 C6 -178.0(4) no . . . .
N1 C5 C6 C7 78.0(6) no . . . .
C4 C5 C6 C7 -103.0(7) no . . . .
C5 C6 C7 O1 -15.3(6) no . . . .
C5 C6 C7 C8 163.1(3) no . . . .
O1 C7 C8 C9 176.2(4) no . . . .
O1 C7 C8 C13 -2.0(5) no . . . .
C6 C7 C8 C9 -2.3(5) no . . . .
C6 C7 C8 C13 179.5(3) no . . . .
C7 C8 C9 C10 -176.8(3) no . . . .
C7 C8 C13 C12 177.4(3) no . . . .
C9 C8 C13 C12 -0.9(6) no . . . .
C13 C8 C9 C10 1.4(6) no . . . .
C8 C9 C10 C11 -1.3(6) no . . . .
C9 C10 C11 C12 0.7(7) no . . . .
C10 C11 C12 C13 -0.3(7) no . . . .
C11 C12 C13 C8 0.4(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N1 3.122(15) no . .
O1 C5 2.820(16) no . .
O1 C13 2.76(3) no . .
O2 C1 2.895(19) no . .
O2 C2 2.858(13) no . .
N1 C3 2.75(3) no . .
N1 C7 3.184(19) no . .
N1 C14 3.589(19) no . .
N2 C5 3.526(17) no . .
C1 C4 2.718(14) no . .
C2 C5 2.73(3) no . .
C2 C14 3.036(15) no . .
C4 C7 3.48(4) no . .
C6 C9 2.98(3) no . .
C8 C11 2.78(2) no . .
C9 C12 2.763(14) no . .
C10 C13 2.75(2) no . .
O1 C6 3.35(3) no . 8_555
O1 C9 3.39(3) no . 8_555
O1 C12 3.583(13) no . 3_554
O2 N2 2.91(3) no . 4_754
O2 C6 3.580(13) no . 5_755
O2 C14 3.57(4) no . 4_754
O2 C15 3.23(4) no . 4_754
N1 N2 3.576(14) no . 5_755
N1 C14 3.519(19) no . 5_755
N1 C15 3.42(3) no . 4_755
N2 O2 2.91(3) no . 4_755
N2 N1 3.576(14) no . 5_755
C5 C14 3.509(13) no . 5_755
C6 O1 3.35(3) no . 8_455
C6 O2 3.580(13) no . 5_755
C9 O1 3.39(3) no . 8_455
C12 O1 3.583(13) no . 3_555
C14 O2 3.57(4) no . 4_755
C14 N1 3.519(19) no . 5_755
C14 C5 3.509(13) no . 5_755
C15 O2 3.23(4) no . 4_755
C15 N1 3.42(3) no . 4_754
O1 H6A 2.9067 no . .
O1 H6B 3.0484 no . .
O1 H13 2.4545 no . .
O2 H2 2.2857 no . .
O2 H2B 3.1315 no . .
O2 H15A 2.7516 no . .
O2 H15B 3.1253 no . .
O2 H15C 2.5644 no . .
N1 H2 3.2373 no . .
N1 H2B 2.3288 no . .
N1 H4 3.2296 no . .
N1 H6A 2.5510 no . .
N1 H6B 3.1963 no . .
N2 H2 2.6931 no . .
N2 H15A 2.9321 no . .
N2 H15B 2.4427 no . .
N2 H15C 3.1200 no . .
C1 H3 3.1951 no . .
C2 H2B 3.3048 no . .
C2 H4 3.2382 no . .
C4 H2 3.2424 no . .
C4 H6A 3.1832 no . .
C4 H6B 2.5562 no . .
C5 H3 3.2029 no . .
C6 H4 2.6765 no . .
C6 H9 2.6423 no . .
C7 H4 3.5854 no . .
C7 H9 2.7110 no . .
C7 H13 2.6027 no . .
C8 H6A 2.8928 no . .
C8 H6B 2.6762 no . .
C8 H10 3.2422 no . .
C8 H12 3.2466 no . .
C9 H6A 3.1129 no . .
C9 H6B 2.6909 no . .
C9 H11 3.2343 no . .
C9 H13 3.2188 no . .
C10 H12 3.2236 no . .
C11 H9 3.2317 no . .
C11 H13 3.2163 no . .
C12 H10 3.2218 no . .
C13 H9 3.2219 no . .
C13 H11 3.2207 no . .
C14 H2 2.8145 no . .
C15 H2B 2.5174 no . .
H2 H3 2.3063 no . .
H2B H15A 2.9536 no . .
H2B H15B 2.1955 no . .
H2B H15C 3.3326 no . .
H3 H4 2.3244 no . .
H4 H6A 3.4427 no . .
H4 H6B 2.3936 no . .
H6A H9 2.6769 no . .
H6B H9 2.1754 no . .
H9 H10 2.3144 no . .
H10 H11 2.3036 no . .
H11 H12 2.3081 no . .
H12 H13 2.3024 no . .
O1 H4 3.2006 no . 8_555
O1 H6B 2.3815 no . 8_555
O1 H9 2.7031 no . 8_555
O1 H11 3.3702 no . 6_556
O1 H12 2.7074 no . 3_554
O1 H15A 3.1197 no . 4_755
O2 H2B 1.9467 no . 4_754
O2 H6A 2.7854 no . 5_755
O2 H15A 3.4744 no . 4_754
O2 H15B 2.4359 no . 4_754
O2 H15C 3.1260 no . 8_454
N1 H6B 3.5586 no . 8_555
N1 H9 2.9379 no . 8_555
N1 H15A 3.3261 no . 4_755
N1 H15C 2.7290 no . 4_755
N2 H6A 3.3868 no . 8_555
N2 H9 3.5145 no . 8_555
C1 H2B 3.5976 no . 5_755
C1 H9 3.0454 no . 8_555
C2 H9 3.5056 no . 8_555
C2 H10 3.4206 no . 8_555
C2 H15C 3.4790 no . 8_454
C3 H10 3.1843 no . 8_555
C4 H10 3.4586 no . 8_555
C4 H15A 2.9321 no . 5_755
C5 H9 3.2645 no . 8_555
C5 H15A 2.8940 no . 5_755
C5 H15C 3.5095 no . 4_755
C6 H15A 2.9796 no . 5_755
C6 H15C 3.3636 no . 4_755
C7 H6B 3.4537 no . 8_555
C7 H11 3.5587 no . 3_554
C7 H12 2.9179 no . 3_554
C7 H15A 3.3751 no . 4_755
C8 H3 3.2766 no . 1_556
C8 H11 3.1647 no . 3_554
C8 H12 3.2233 no . 3_554
C9 H3 3.0669 no . 1_556
C9 H11 3.2398 no . 3_554
C10 H3 2.9968 no . 1_556
C10 H12 3.4711 no . 8_456
C10 H13 3.1943 no . 6_456
C11 H3 3.1142 no . 1_556
C11 H12 3.5322 no . 8_456
C11 H13 3.4198 no . 6_456
C12 H3 3.3025 no . 1_556
C12 H10 3.1685 no . 8_556
C12 H11 3.5857 no . 8_556
C13 H3 3.3669 no . 1_556
C13 H10 3.5487 no . 6_556
C13 H10 3.5660 no . 8_556
C13 H11 3.5827 no . 3_554
C13 H12 3.3291 no . 3_554
C14 H2B 2.8668 no . 4_754
C14 H6A 3.1694 no . 5_755
C15 H2 3.5066 no . 4_755
C15 H2B 3.2263 no . 4_754
C15 H6A 3.3916 no . 4_754
C15 H6A 3.4318 no . 5_755
C15 H6B 3.4862 no . 5_755
C15 H15B 3.1600 no . 5_855
H2 C15 3.5066 no . 4_754
H2 H15A 3.4164 no . 4_754
H2 H15B 2.7575 no . 4_754
H2 H15C 3.0708 no . 8_454
H2B O2 1.9467 no . 4_755
H2B C1 3.5976 no . 5_755
H2B C14 2.8668 no . 4_755
H2B C15 3.2263 no . 4_755
H2B H6A 2.9014 no . 8_555
H2B H15A 3.4041 no . 4_755
H2B H15C 2.8581 no . 4_755
H3 C8 3.2766 no . 1_554
H3 C9 3.0669 no . 1_554
H3 C10 2.9968 no . 1_554
H3 C11 3.1142 no . 1_554
H3 C12 3.3025 no . 1_554
H3 C13 3.3669 no . 1_554
H3 H9 3.5001 no . 1_554
H3 H10 3.4134 no . 1_554
H3 H10 3.3589 no . 8_555
H3 H11 3.5765 no . 1_554
H4 O1 3.2006 no . 8_455
H4 H11 3.4526 no . 1_554
H4 H13 3.0235 no . 8_455
H4 H15A 2.9473 no . 5_755
H6A O2 2.7854 no . 5_755
H6A N2 3.3868 no . 8_455
H6A C14 3.1694 no . 5_755
H6A C15 3.3916 no . 4_755
H6A C15 3.4318 no . 5_755
H6A H2B 2.9014 no . 8_455
H6A H15A 3.3228 no . 4_755
H6A H15A 2.8921 no . 5_755
H6A H15B 3.5418 no . 8_455
H6A H15C 2.7298 no . 4_755
H6B O1 2.3815 no . 8_455
H6B N1 3.5586 no . 8_455
H6B C7 3.4537 no . 8_455
H6B C15 3.4862 no . 5_755
H6B H11 3.4970 no . 3_554
H6B H15A 2.6451 no . 5_755
H9 O1 2.7031 no . 8_455
H9 N1 2.9379 no . 8_455
H9 N2 3.5145 no . 8_455
H9 C1 3.0454 no . 8_455
H9 C2 3.5056 no . 8_455
H9 C5 3.2645 no . 8_455
H9 H3 3.5001 no . 1_556
H9 H11 3.4846 no . 3_554
H10 C2 3.4206 no . 8_455
H10 C3 3.1843 no . 8_455
H10 C4 3.4586 no . 8_455
H10 C12 3.1685 no . 8_456
H10 C13 3.5487 no . 6_456
H10 C13 3.5660 no . 8_456
H10 H3 3.4134 no . 1_556
H10 H3 3.3589 no . 8_455
H10 H12 2.8249 no . 8_456
H10 H13 3.0430 no . 6_456
H10 H13 3.5182 no . 8_456
H11 O1 3.3702 no . 6_456
H11 C7 3.5587 no . 3_555
H11 C8 3.1647 no . 3_555
H11 C9 3.2398 no . 3_555
H11 C12 3.5857 no . 8_456
H11 C13 3.5827 no . 3_555
H11 H3 3.5765 no . 1_556
H11 H4 3.4526 no . 1_556
H11 H6B 3.4970 no . 3_555
H11 H9 3.4846 no . 3_555
H11 H12 2.9520 no . 8_456
H11 H13 3.4385 no . 6_456
H11 H13 3.1720 no . 8_456
H12 O1 2.7074 no . 3_555
H12 C7 2.9179 no . 3_555
H12 C8 3.2233 no . 3_555
H12 C10 3.4711 no . 8_556
H12 C11 3.5322 no . 8_556
H12 C13 3.3291 no . 3_555
H12 H10 2.8249 no . 8_556
H12 H11 2.9520 no . 8_556
H12 H13 3.1762 no . 3_555
H13 C10 3.1943 no . 6_556
H13 C11 3.4198 no . 6_556
H13 H4 3.0235 no . 8_555
H13 H10 3.0430 no . 6_556
H13 H10 3.5182 no . 8_556
H13 H11 3.4385 no . 6_556
H13 H11 3.1720 no . 8_556
H13 H12 3.1762 no . 3_554
H15A O1 3.1197 no . 4_754
H15A O2 3.4744 no . 4_755
H15A N1 3.3261 no . 4_754
H15A C4 2.9321 no . 5_755
H15A C5 2.8940 no . 5_755
H15A C6 2.9796 no . 5_755
H15A C7 3.3751 no . 4_754
H15A H2 3.4164 no . 4_755
H15A H2B 3.4041 no . 4_754
H15A H4 2.9473 no . 5_755
H15A H6A 3.3228 no . 4_754
H15A H6A 2.8921 no . 5_755
H15A H6B 2.6451 no . 5_755
H15B O2 2.4359 no . 4_755
H15B C15 3.1600 no . 5_855
H15B H2 2.7575 no . 4_755
H15B H6A 3.5418 no . 8_555
H15B H15B 2.6662 no . 5_855
H15B H15C 2.7859 no . 5_855
H15C O2 3.1260 no . 8_554
H15C N1 2.7290 no . 4_754
H15C C2 3.4790 no . 8_554
H15C C5 3.5095 no . 4_754
H15C C6 3.3636 no . 4_754
H15C H2 3.0708 no . 8_554
H15C H2B 2.8581 no . 4_754
H15C H6A 2.7298 no . 4_754
H15C H15B 2.7859 no . 5_855

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2B O2 . . 4_755 2.91(3) 0.993 1.947 163.7 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        6-Benzoylmethyl-2-ethanoylamino-pyridine
_chemical_name_common            9a
